4-(2-Bromo-4-nitrophenoxy)benzonitrile
TL;DR: 4-(2-Bromo-4-nitrophenoxy)benzonitrile (CAS 66658-87-5) is a chemical compound with molecular formula C13H7BrN2O3 and molecular weight 317.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-bromo-4-nitrophenoxy)benzonitrile
Also Known As: 4-(2-bromo-4-nitrophenoxy)benzonitrile, 4-(2-bromo-4-nitrophenoxy)benzenecarbonitrile, Benzonitrile, 4-(2-bromo-4-nitrophenoxy)-, 4-(2-bromo-4-nitro-phenoxy)benzonitrile, C13H7BrN2O3
| Molecular Formula | C13H7BrN2O3 |
|---|---|
| Molecular Weight | 317.96 g/mol |
| LogP | 4.02128 |
| Topological Polar Surface Area | 76.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 317.964 |
| Heavy Atoms | 19 |
| Complexity | 662.5788 |
Chemical Identifiers
| CAS Number | 66658-87-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)OC2=C(C=C(C=C2)[N+](=O)[O-])Br |
Product Overview
4-(2-Bromo-4-nitrophenoxy)benzonitrile (CAS 66658-87-5), with molecular formula C13H7BrN2O3 and molecular weight 317.96 g/mol. IUPAC: 4-(2-bromo-4-nitrophenoxy)benzonitrile.
Chemical Property Profile of 4-(2-Bromo-4-nitrophenoxy)benzonitrile
Property Insights of 4-(2-Bromo-4-nitrophenoxy)benzonitrile
The XLogP value of 4.02128 indicates that 4-(2-Bromo-4-nitrophenoxy)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Bromo-4-nitrophenoxy)benzonitrile. Following Lipinski's Rule of Five, 4-(2-Bromo-4-nitrophenoxy)benzonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(2-Bromo-4-nitrophenoxy)benzonitrile?
The CAS number of 4-(2-Bromo-4-nitrophenoxy)benzonitrile is 66658-87-5.
What is the molecular formula of 4-(2-Bromo-4-nitrophenoxy)benzonitrile?
The molecular formula of 4-(2-Bromo-4-nitrophenoxy)benzonitrile is C13H7BrN2O3.
What is the molecular weight of 4-(2-Bromo-4-nitrophenoxy)benzonitrile?
The molecular weight of 4-(2-Bromo-4-nitrophenoxy)benzonitrile is 317.96 g/mol.
Where can I buy 4-(2-Bromo-4-nitrophenoxy)benzonitrile?
You can request a quote for 4-(2-Bromo-4-nitrophenoxy)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Bromo-4-nitrophenoxy)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Bromo-4-nitrophenoxy)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.